[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate

C19H23FN2O5S — CID 41421901

IUPAC[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
SMILESCCn1c(C)cc(C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)c1C
InChIInChI=1S/C19H23FN2O5S/c1-5-22-13(2)10-17(14(22)3)18(23)12-27-19(24)11-21(4)28(25,26)16-8-6-15(20)7-9-16/h6-10H,5,11-12H2,1-4H3
InChIKeyKPLZKSHISOCKRH-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.31
Rot. Bonds8

About [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate

[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate (PubChem CID 41421901) has the molecular formula C19H23FN2O5S and a molecular weight of 410.47 g/mol. Its IUPAC name is [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
PubChem CID41421901
Molecular FormulaC19H23FN2O5S
Molecular Weight410.47 g/mol
Exact Mass410.13
IUPAC Name[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
SMILESCCn1c(C)cc(C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)c1C
InChIInChI=1S/C19H23FN2O5S/c1-5-22-13(2)10-17(14(22)3)18(23)12-27-19(24)11-21(4)28(25,26)16-8-6-15(20)7-9-16/h6-10H,5,11-12H2,1-4H3
InChIKeyKPLZKSHISOCKRH-UHFFFAOYSA-N
XLogP2.31
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 3271623
[2-(4-fluorophenyl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 3409640
[2-(3-fluorophenyl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 8676964
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 42983127
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 8606228
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 8525714
N-[4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethoxy]phenyl]-4-fluoro-N-methylbenzenesulfonamide
CID 2079174
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7569933
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 55311833
[2-(2-methylpropylamino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848697
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848821
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7849064

Frequently Asked Questions

What is the IUPAC name of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate (CID 41421901) is [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate is CCn1c(C)cc(C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)c1C.
What is the InChIKey of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The InChIKey is KPLZKSHISOCKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O5S/c1-5-22-13(2)10-17(14(22)3)18(23)12-27-19(24)11-21(4)28(25,26)16-8-6-15(20)7-9-16/h6-10H,5,11-12H2,1-4H3.
What are the key properties of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate has a molecular weight of 410.47 g/mol, XLogP of 2.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 41421901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).